Configurational lattice dynamics: The phase diagram of Rh − Pd

Autores
Cienfuegos, Clarisa; Isoardi, E. P.; Barrera, Gustavo Daniel
Año de publicación
2005
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Free energies of Rh-Pd alloys as functions of both temperature and composition are calculated using quasiharmonic lattice dynamics. The free energy of the disordered solid is determined from an ensemble of a large number of randomly generated configurations. Both configurational and vibrational contributions to the entropy and enthalpy of mixing are taken into account. We study the convergence with the number of random configurations, and analyze the validity of the zero static internal stress approximation ZSISA, where only external strains are relaxed fully dynamically while internal stresses are relaxed in the static approximation. It is shown that the use of ZSISA allows an accurate calculation of free energies in a fraction of the time needed to carry out fully dynamic optimizations. From the values of free energies as functions of composition and temperature the phase diagram of Rh-Pd alloys is calculated, showing a good agreement with Monte Carlo simulations as well as with experiment. It is also shown that although free energies of mixing appear to be linear functions of temperature to a good approximation, the explicit expressions given by the configurational lattice dynamics method show that both enthalpies and entropies of mixing change appreciably with temperature.
Fil: Cienfuegos, Clarisa. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de la Patagonia "San Juan Bosco"; Argentina
Fil: Isoardi, E. P.. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Inorgánica, Analítica y Química Física; Argentina
Fil: Barrera, Gustavo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de la Patagonia "San Juan Bosco"; Argentina
Materia
Configurational lattice dynamics
phase
diagram of Rh-Pd
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/105041
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Configurational lattice dynamics: The phase diagram of Rh − PdCienfuegos, ClarisaIsoardi, E. P.Barrera, Gustavo DanielConfigurational lattice dynamicsphasediagram of Rh-Pdhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Free energies of Rh-Pd alloys as functions of both temperature and composition are calculated using quasiharmonic lattice dynamics. The free energy of the disordered solid is determined from an ensemble of a large number of randomly generated configurations. Both configurational and vibrational contributions to the entropy and enthalpy of mixing are taken into account. We study the convergence with the number of random configurations, and analyze the validity of the zero static internal stress approximation ZSISA, where only external strains are relaxed fully dynamically while internal stresses are relaxed in the static approximation. It is shown that the use of ZSISA allows an accurate calculation of free energies in a fraction of the time needed to carry out fully dynamic optimizations. From the values of free energies as functions of composition and temperature the phase diagram of Rh-Pd alloys is calculated, showing a good agreement with Monte Carlo simulations as well as with experiment. It is also shown that although free energies of mixing appear to be linear functions of temperature to a good approximation, the explicit expressions given by the configurational lattice dynamics method show that both enthalpies and entropies of mixing change appreciably with temperature.Fil: Cienfuegos, Clarisa. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de la Patagonia "San Juan Bosco"; ArgentinaFil: Isoardi, E. P.. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Inorgánica, Analítica y Química Física; ArgentinaFil: Barrera, Gustavo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de la Patagonia "San Juan Bosco"; ArgentinaAmerican Physical Society2005-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/105041Cienfuegos, Clarisa; Isoardi, E. P.; Barrera, Gustavo Daniel; Configurational lattice dynamics: The phase diagram of Rh − Pd; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 71; 14; 4-2005; 144202-1442021098-01210163-1829CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://ui.adsabs.harvard.edu/abs/2005PhRvB..71n4202C/abstractinfo:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.71.144202info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:25:35Zoai:ri.conicet.gov.ar:11336/105041instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:25:36.25CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Configurational lattice dynamics: The phase diagram of Rh − Pd
title Configurational lattice dynamics: The phase diagram of Rh − Pd
spellingShingle Configurational lattice dynamics: The phase diagram of Rh − Pd
Cienfuegos, Clarisa
Configurational lattice dynamics
phase
diagram of Rh-Pd
title_short Configurational lattice dynamics: The phase diagram of Rh − Pd
title_full Configurational lattice dynamics: The phase diagram of Rh − Pd
title_fullStr Configurational lattice dynamics: The phase diagram of Rh − Pd
title_full_unstemmed Configurational lattice dynamics: The phase diagram of Rh − Pd
title_sort Configurational lattice dynamics: The phase diagram of Rh − Pd
dc.creator.none.fl_str_mv Cienfuegos, Clarisa
Isoardi, E. P.
Barrera, Gustavo Daniel
author Cienfuegos, Clarisa
author_facet Cienfuegos, Clarisa
Isoardi, E. P.
Barrera, Gustavo Daniel
author_role author
author2 Isoardi, E. P.
Barrera, Gustavo Daniel
author2_role author
author
dc.subject.none.fl_str_mv Configurational lattice dynamics
phase
diagram of Rh-Pd
topic Configurational lattice dynamics
phase
diagram of Rh-Pd
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Free energies of Rh-Pd alloys as functions of both temperature and composition are calculated using quasiharmonic lattice dynamics. The free energy of the disordered solid is determined from an ensemble of a large number of randomly generated configurations. Both configurational and vibrational contributions to the entropy and enthalpy of mixing are taken into account. We study the convergence with the number of random configurations, and analyze the validity of the zero static internal stress approximation ZSISA, where only external strains are relaxed fully dynamically while internal stresses are relaxed in the static approximation. It is shown that the use of ZSISA allows an accurate calculation of free energies in a fraction of the time needed to carry out fully dynamic optimizations. From the values of free energies as functions of composition and temperature the phase diagram of Rh-Pd alloys is calculated, showing a good agreement with Monte Carlo simulations as well as with experiment. It is also shown that although free energies of mixing appear to be linear functions of temperature to a good approximation, the explicit expressions given by the configurational lattice dynamics method show that both enthalpies and entropies of mixing change appreciably with temperature.
Fil: Cienfuegos, Clarisa. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de la Patagonia "San Juan Bosco"; Argentina
Fil: Isoardi, E. P.. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Inorgánica, Analítica y Química Física; Argentina
Fil: Barrera, Gustavo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de la Patagonia "San Juan Bosco"; Argentina
description Free energies of Rh-Pd alloys as functions of both temperature and composition are calculated using quasiharmonic lattice dynamics. The free energy of the disordered solid is determined from an ensemble of a large number of randomly generated configurations. Both configurational and vibrational contributions to the entropy and enthalpy of mixing are taken into account. We study the convergence with the number of random configurations, and analyze the validity of the zero static internal stress approximation ZSISA, where only external strains are relaxed fully dynamically while internal stresses are relaxed in the static approximation. It is shown that the use of ZSISA allows an accurate calculation of free energies in a fraction of the time needed to carry out fully dynamic optimizations. From the values of free energies as functions of composition and temperature the phase diagram of Rh-Pd alloys is calculated, showing a good agreement with Monte Carlo simulations as well as with experiment. It is also shown that although free energies of mixing appear to be linear functions of temperature to a good approximation, the explicit expressions given by the configurational lattice dynamics method show that both enthalpies and entropies of mixing change appreciably with temperature.
publishDate 2005
dc.date.none.fl_str_mv 2005-04
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/105041
Cienfuegos, Clarisa; Isoardi, E. P.; Barrera, Gustavo Daniel; Configurational lattice dynamics: The phase diagram of Rh − Pd; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 71; 14; 4-2005; 144202-144202
1098-0121
0163-1829
CONICET Digital
CONICET
url http://hdl.handle.net/11336/105041
identifier_str_mv Cienfuegos, Clarisa; Isoardi, E. P.; Barrera, Gustavo Daniel; Configurational lattice dynamics: The phase diagram of Rh − Pd; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 71; 14; 4-2005; 144202-144202
1098-0121
0163-1829
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://ui.adsabs.harvard.edu/abs/2005PhRvB..71n4202C/abstract
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.71.144202
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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